ChemSpider 2D Image | Didecanoin | C23H44O5

Didecanoin

  • Molecular FormulaC23H44O5
  • Average mass400.592 Da
  • Monoisotopic mass400.318878 Da
  • ChemSpider ID94487

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3-DICAPRIN
1,3-Didecanoyl glycerol
258-903-2 [EINECS]
2-Hydroxy-1,3-propandiyl-didecanoat [German] [ACD/IUPAC Name]
2-Hydroxy-1,3-propanediyl didecanoate [ACD/IUPAC Name]
2-Hydroxypropane-1,3-diyl didecanoate
53988-07-1 [RN]
Decanoic acid, 2-hydroxy-1,3-propanediyl ester [ACD/Index Name]
Didécanoate de 2-hydroxy-1,3-propanediyle [French] [ACD/IUPAC Name]
Didecanoin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

39I32HI5LO [DBID]
AIDS212990 [DBID]
AIDS-212990 [DBID]
D6264_SIGMA [DBID]
UNII:39I32HI5LO [DBID]
UNII-39I32HI5LO [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 491.6±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.4±6.0 kJ/mol
Flash Point: 152.1±13.1 °C
Index of Refraction: 1.462
Molar Refractivity: 113.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 1
ACD/LogP: 7.96
ACD/LogD (pH 5.5): 8.37
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 850003.00
ACD/LogD (pH 7.4): 8.37
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 849998.38
Polar Surface Area: 73 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 413.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-009  (Modified Grain method)
    Subcooled liquid VP: 1.44E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.006769
       log Kow used: 7.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0058514 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-009  atm-m3/mole
   Group Method:   3.97E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.827E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.22  (KowWin est)
  Log Kaw used:  -6.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2808
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3510  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3953  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2086
   Biowin6 (MITI Non-Linear Model):   0.9893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8199
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.92E-006 Pa (1.44E-008 mm Hg)
  Log Koa (Koawin est  ): 14.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56 
       Octanol/air (Koa) model:  39.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3899 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5192
      Log Koc:  3.715 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.697E-002  L/mol-sec
  Kb Half-Life at pH 8:     140.816  days   
  Kb Half-Life at pH 7:       3.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.015 (BCF = 1036)
       log Kow used: 7.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.952E+006  hours   (1.23E+005 days)
    Half-Life from Model Lake :  3.22E+007  hours   (1.342E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.183           7.46         1000       
   Water     5.4             208          1000       
   Soil      38.6            416          1000       
   Sediment  55.8            1.87e+003    0          
     Persistence Time: 780 hr

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